N-methyl-N-[3-[[[6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

C21H21N9O3S — CID 164618956

About N-methyl-N-[3-[[[6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

N-methyl-N-[3-[[[6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 164618956) has the molecular formula C21H21N9O3S and a molecular weight of 479.53 g/mol. Its IUPAC name is N-methyl-N-[3-[[[6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[3-[[[6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
• PubChem CID: 164618956
• Molecular Formula: C21H21N9O3S
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.15
• IUPAC Name: N-methyl-N-[3-[[[6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
• SMILES: CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc2[nH]ncc12)S(C)(=O)=O
• InChI: InChI=1S/C21H21N9O3S/c1-30(34(2,32)33)20-12(4-3-7-22-20)10-23-18-15-11-24-29-19(15)28-21(27-18)25-14-5-6-16-13(8-14)9-17(31)26-16/h3-8,11H,9-10H2,1-2H3,(H,26,31)(H3,23,24,25,27,28,29)
• InChIKey: FKNKSPVYUCOQQE-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 157.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[[6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The IUPAC name of N-methyl-N-[3-[[[6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (CID 164618956) is N-methyl-N-[3-[[[6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-methyl-N-[3-[[[6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The canonical SMILES for N-methyl-N-[3-[[[6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc2[nH]ncc12)S(C)(=O)=O.

What is the InChIKey of N-methyl-N-[3-[[[6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The InChIKey is FKNKSPVYUCOQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O3S/c1-30(34(2,32)33)20-12(4-3-7-22-20)10-23-18-15-11-24-29-19(15)28-21(27-18)25-14-5-6-16-13(8-14)9-17(31)26-16/h3-8,11H,9-10H2,1-2H3,(H,26,31)(H3,23,24,25,27,28,29).

What are the key properties of N-methyl-N-[3-[[[6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

N-methyl-N-[3-[[[6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 479.53 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[3-[[[6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 164618956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).